N-(1H-indol-5-yl)-4-(morpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 397817
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCOCC1)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C18H24N4O2/c23-18(20-15-1-2-17-14(13-15)3-6-19-17)22-7-4-16(5-8-22)21-9-11-24-12-10-21/h1-3,6,13,16,19H,4-5,7-12H2,(H,20,23)
• InChIKey: IPNWJAKDCCZXGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-5-yl)-4-(morpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(1H-indol-5-yl)-4-(morpholin-4-yl)piperidine-1-carboxamide
• 别名: N-1H-indol-5-yl-4-morpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1972065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6465075
• LogD (pH = 7.4): 0.93933713
• Log P: 1.2318305
• 摩尔折射率: 95.0032 cm^3
• 极化性: 37.038364 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.25
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 2